2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid

C15H19FN2O2S — CID 106330052

IUPAC2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)(CC)n1c(SCC(=O)O)nc2ccc(F)cc21
InChIInChI=1S/C15H19FN2O2S/c1-4-15(3,5-2)18-12-8-10(16)6-7-11(12)17-14(18)21-9-13(19)20/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyWBELJERVICKSER-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.89
Rot. Bonds6

About 2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 106330052) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID106330052
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Name2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)(CC)n1c(SCC(=O)O)nc2ccc(F)cc21
InChIInChI=1S/C15H19FN2O2S/c1-4-15(3,5-2)18-12-8-10(16)6-7-11(12)17-14(18)21-9-13(19)20/h6-8H,4-5,9H2,1-3H3,(H,19,20)
InChIKeyWBELJERVICKSER-UHFFFAOYSA-N
XLogP3.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330054
2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661349
2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592566
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245
2-[6-chloro-3-(3-methylpentan-3-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 106330048
2-[1-(2-chloroprop-2-enyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 113465116
2-[7-chloro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330046
2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 62376716
2-[1-[1-(dimethylamino)propan-2-yl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 82940270
2-(6-fluoro-1-morpholin-4-ylbenzimidazol-2-yl)sulfanylacetic acid
CID 83017279
2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188712
2-[6-fluoro-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 62376191

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 106330052) is 2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is CCC(C)(CC)n1c(SCC(=O)O)nc2ccc(F)cc21.
What is the InChIKey of 2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is WBELJERVICKSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-4-15(3,5-2)18-12-8-10(16)6-7-11(12)17-14(18)21-9-13(19)20/h6-8H,4-5,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 310.39 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106330052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).